Turning Data into Knowledge - Data-Led Catalyst Optimisation

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The use of organometallic catalysts is well established in industry, due in large part to their high selectivity and catalytic activity. However, the mechanism of transition metal catalytic reactions is often subject to change when applied to different substrates, which can lead to decreases in yield and selectivity. Often, catalyst optimisation will be necessary when using new substrates, which can be a time and resource consuming endeavour. As such, there is a growing drive to shift away from the search for a privileged catalyst to apply ubiquitously to an individual catalytic process, and instead towards the ability to predict the optimal conditions and catalyst design for a given set of substrates. To this end, researches in Bristol have developed a range of Ligand Knowledge Bases (LKBs); databases of ligands for organometallic catalysis, and computationally calculated descriptors that describe the steric and electronic properties of each ligand. Using Principle Component Analysis (PCA), ligands can be grouped based on similarities in their structural properties, and predictions on their catalytic properties can be made. In collaboration with Bayer, ligands from across the chemical space will be screened for their catalytic capabilities towards a variety of substrates. This high-throughput screening approach will give information on what sections of the ligand space correlated with the best performance for a given application, and how those change as a factor of substrate. Using PCA, the features of effective catalysts for a given process can be identified from their descriptors and used as design principles for new ligands. New ligands will then be synthesised to judge the viability of this approach in the optimisation of catalyst discovery. In addition, any new ligands will be added to the LKB, and the catalytic mechanisms of effective ligands will be investigated. The potential use of mixed ligand systems will also be investigated as a method to further enhance the process of catalyst optimisation.